N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

C17H10Br2Cl2N4O2 — CID 135842092

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C17H10Br2Cl2N4O2/c18-9-3-8(16(26)12(19)4-9)7-22-25-17(27)15-6-14(23-24-15)11-2-1-10(20)5-13(11)21/h1-7,26H,(H,23,24)(H,25,27)/b22-7+
InChIKeyQYVWQWBOYXLUQX-QPJQQBGISA-N
MW533.01 g/mol
LogP5.38
Rot. Bonds4

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135842092) has the molecular formula C17H10Br2Cl2N4O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID135842092
Molecular FormulaC17H10Br2Cl2N4O2
Molecular Weight533.01 g/mol
Exact Mass529.85
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C17H10Br2Cl2N4O2/c18-9-3-8(16(26)12(19)4-9)7-22-25-17(27)15-6-14(23-24-15)11-2-1-10(20)5-13(11)21/h1-7,26H,(H,23,24)(H,25,27)/b22-7+
InChIKeyQYVWQWBOYXLUQX-QPJQQBGISA-N
XLogP5.38
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135547185
3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135635871
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135851245
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3832330
3-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3438135
2,4-dichloro-N-[4-[[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173692
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128544
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 137296429

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide (CID 135842092) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QYVWQWBOYXLUQX-QPJQQBGISA-N. The full InChI is InChI=1S/C17H10Br2Cl2N4O2/c18-9-3-8(16(26)12(19)4-9)7-22-25-17(27)15-6-14(23-24-15)11-2-1-10(20)5-13(11)21/h1-7,26H,(H,23,24)(H,25,27)/b22-7+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135842092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).